(4S,8S)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one

C28H30N6O5 — CID 131941728

IUPAC(4S,8S)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
SMILESCOc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)C[C@@H]1NC2=O
InChIInChI=1S/C28H30N6O5/c1-16-17(2)29-22-6-4-19(10-21(16)22)28(36)33-13-23-26(14-33)39-15-20-12-34(32-31-20)8-9-38-25-11-18(27(35)30-23)5-7-24(25)37-3/h4-7,10-12,23,26,29H,8-9,13-15H2,1-3H3,(H,30,35)/t23-,26-/m0/s1
InChIKeyYMZJFBFRVVUKAP-OZXSUGGESA-N
MW530.59 g/mol
LogP2.62
Rot. Bonds2

About (4S,8S)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one

(4S,8S)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one (PubChem CID 131941728) has the molecular formula C28H30N6O5 and a molecular weight of 530.59 g/mol. Its IUPAC name is (4S,8S)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one.

Molecular Properties

Compound Name(4S,8S)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
PubChem CID131941728
Molecular FormulaC28H30N6O5
Molecular Weight530.59 g/mol
Exact Mass530.23
IUPAC Name(4S,8S)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
SMILESCOc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)C[C@@H]1NC2=O
InChIInChI=1S/C28H30N6O5/c1-16-17(2)29-22-6-4-19(10-21(16)22)28(36)33-13-23-26(14-33)39-15-20-12-34(32-31-20)8-9-38-25-11-18(27(35)30-23)5-7-24(25)37-3/h4-7,10-12,23,26,29H,8-9,13-15H2,1-3H3,(H,30,35)/t23-,26-/m0/s1
InChIKeyYMZJFBFRVVUKAP-OZXSUGGESA-N
XLogP2.62
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.59
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (4S,8S)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one with MolForge

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Related Compounds

(4S,8S)-19-methoxy-6-(2-propylpentanoyl)-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
CID 131914774
(4S,8S)-19-methoxy-6-[2-(4-oxo-1-pyridinyl)acetyl]-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
CID 131892238
(4S,8S)-6-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
CID 131896984
(4S,8S)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one;hydrochloride
CID 154911658
(4S,8S)-6-[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
CID 131890245
(4S,8S)-6-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
CID 131945318
(4S,8S)-19-methoxy-6-[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl]-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
CID 131916530
(4S,8S)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131942139
(4S,8S)-6-(3,5,7-trimethyl-1H-indole-2-carbonyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131934940
(4S,8S)-6-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]-20-chloro-9,18-dioxa-3,6,12,13,14-pentazatetracyclo[17.3.1.111,14.04,8]tetracosa-1(23),11(24),12,19,21-pentaen-2-one
CID 131945612
(4S,8S)-6-[3-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131930824
(4S,8S)-6-(5-ethylthiophene-2-carbonyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131922820

Frequently Asked Questions

What is the IUPAC name of (4S,8S)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?
The IUPAC name of (4S,8S)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one (CID 131941728) is (4S,8S)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one.
What is the SMILES notation for (4S,8S)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?
The canonical SMILES for (4S,8S)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one is COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)c3ccc4[nH]c(C)c(C)c4c3)C[C@@H]1NC2=O.
What is the InChIKey of (4S,8S)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?
The InChIKey is YMZJFBFRVVUKAP-OZXSUGGESA-N. The full InChI is InChI=1S/C28H30N6O5/c1-16-17(2)29-22-6-4-19(10-21(16)22)28(36)33-13-23-26(14-33)39-15-20-12-34(32-31-20)8-9-38-25-11-18(27(35)30-23)5-7-24(25)37-3/h4-7,10-12,23,26,29H,8-9,13-15H2,1-3H3,(H,30,35)/t23-,26-/m0/s1.
What are the key properties of (4S,8S)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one?
(4S,8S)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one has a molecular weight of 530.59 g/mol, XLogP of 2.62, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-19-methoxy-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one is sourced from PubChem (CID 131941728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).