(3R)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbaldehyde

C24H25N3O2 — CID 175015712

IUPAC(3R)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbaldehyde
SMILESNC1c2cc(C=O)cc3c2C(CCO3)[C@]1(N)c1cc2ccccc2n1CC1CC1
InChIInChI=1S/C24H25N3O2/c25-23-17-9-15(13-28)10-20-22(17)18(7-8-29-20)24(23,26)21-11-16-3-1-2-4-19(16)27(21)12-14-5-6-14/h1-4,9-11,13-14,18,23H,5-8,12,25-26H2/t18?,23?,24-/m0/s1
InChIKeySASDAZLQAFSMBR-WQMGSUCASA-N
MW387.48 g/mol
LogP3.60
Rot. Bonds4

About (3R)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbaldehyde

(3R)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbaldehyde (PubChem CID 175015712) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is (3R)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbaldehyde.

Molecular Properties

Compound Name(3R)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbaldehyde
PubChem CID175015712
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name(3R)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbaldehyde
SMILESNC1c2cc(C=O)cc3c2C(CCO3)[C@]1(N)c1cc2ccccc2n1CC1CC1
InChIInChI=1S/C24H25N3O2/c25-23-17-9-15(13-28)10-20-22(17)18(7-8-29-20)24(23,26)21-11-16-3-1-2-4-19(16)27(21)12-14-5-6-14/h1-4,9-11,13-14,18,23H,5-8,12,25-26H2/t18?,23?,24-/m0/s1
InChIKeySASDAZLQAFSMBR-WQMGSUCASA-N
XLogP3.60
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3R)-2,3-diamino-3-[1-(cyclopropylmethyl)-6-ethenylindol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carboxylic acid
CID 175017584
[(3R)-1-[(3S)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-5,5-dimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate
CID 175015457
[(3R)-1-[(3S)-2,3-diamino-3-[7-chloro-1-(pyrimidin-5-ylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbonyl]piperidin-3-yl] carbamate
CID 175014032
1-(cyclopropylmethyl)-2-ethenylindole
CID 138503170
(3-aminopiperidin-1-yl)-[2-[1-(cyclobutylmethyl)indol-2-yl]-3-methyl-3H-imidazo[1,2-a]pyridin-2-yl]methanone
CID 138563407
2-[1-(cyclopropylmethyl)indol-2-yl]acetic acid
CID 115107125
2-[(4-bromophenyl)methyl]-1-(cyclopropylmethyl)indole
CID 18946915
[(3R)-3-aminopiperidin-1-yl]-[(2R)-2-[1-(cyclobutylmethyl)indol-2-yl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl]methanone
CID 138496365
2,3-dihydro-1,4-benzodioxine;naphthalene-2,6-dicarbaldehyde
CID 87827068
2-[1-(cyclobutylmethyl)indol-2-yl]propanoic acid
CID 115107128
1-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrrole-3-carbaldehyde
CID 104769067
2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)indol-2-yl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridine-6-carbaldehyde
CID 172805284

Frequently Asked Questions

What is the IUPAC name of (3R)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbaldehyde?
The IUPAC name of (3R)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbaldehyde (CID 175015712) is (3R)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbaldehyde.
What is the SMILES notation for (3R)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbaldehyde?
The canonical SMILES for (3R)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbaldehyde is NC1c2cc(C=O)cc3c2C(CCO3)[C@]1(N)c1cc2ccccc2n1CC1CC1.
What is the InChIKey of (3R)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbaldehyde?
The InChIKey is SASDAZLQAFSMBR-WQMGSUCASA-N. The full InChI is InChI=1S/C24H25N3O2/c25-23-17-9-15(13-28)10-20-22(17)18(7-8-29-20)24(23,26)21-11-16-3-1-2-4-19(16)27(21)12-14-5-6-14/h1-4,9-11,13-14,18,23H,5-8,12,25-26H2/t18?,23?,24-/m0/s1.
What are the key properties of (3R)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbaldehyde?
(3R)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbaldehyde has a molecular weight of 387.48 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,3-diamino-3-[1-(cyclopropylmethyl)indol-2-yl]-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-triene-10-carbaldehyde is sourced from PubChem (CID 175015712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).