1-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one

C28H38N4O4S — CID 110201799

IUPAC1-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCOc1ccc2c(c1)c(CN1CCCN(S(C)(=O)=O)C(c3ccccc3)CC(=O)NCC1)cn2C(C)C
InChIInChI=1S/C28H38N4O4S/c1-21(2)31-20-23(25-17-24(36-3)11-12-26(25)31)19-30-14-8-15-32(37(4,34)35)27(18-28(33)29-13-16-30)22-9-6-5-7-10-22/h5-7,9-12,17,20-21,27H,8,13-16,18-19H2,1-4H3,(H,29,33)
InChIKeyRFQHIBQSWVRXOS-UHFFFAOYSA-N
MW526.70 g/mol
LogP3.95
Rot. Bonds6

About 1-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one

1-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one (PubChem CID 110201799) has the molecular formula C28H38N4O4S and a molecular weight of 526.70 g/mol. Its IUPAC name is 1-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name1-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
PubChem CID110201799
Molecular FormulaC28H38N4O4S
Molecular Weight526.70 g/mol
Exact Mass526.26
IUPAC Name1-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
SMILESCOc1ccc2c(c1)c(CN1CCCN(S(C)(=O)=O)C(c3ccccc3)CC(=O)NCC1)cn2C(C)C
InChIInChI=1S/C28H38N4O4S/c1-21(2)31-20-23(25-17-24(36-3)11-12-26(25)31)19-30-14-8-15-32(37(4,34)35)27(18-28(33)29-13-16-30)22-9-6-5-7-10-22/h5-7,9-12,17,20-21,27H,8,13-16,18-19H2,1-4H3,(H,29,33)
InChIKeyRFQHIBQSWVRXOS-UHFFFAOYSA-N
XLogP3.95
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.70
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201783
1-[(3-methylphenyl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201787
1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-8-(1-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110202020
1-[[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-methoxyphenyl]methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 110201801
1-[(4-methoxy-2-propan-2-yloxyphenyl)methyl]-7-phenyl-1,4-diazepan-5-one
CID 126770107
1'-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]spiro[3-oxa-11,17,18,19-tetrazatricyclo[15.2.1.04,9]icosa-1(20),4,6,8,18-pentaene-13,4'-piperidine]-12-one
CID 110066197
5-methyl-1-propan-2-yl-3-(pyrrolidin-1-ylmethyl)indole
CID 117185169
N-[6-[1-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]pyrrolidin-2-yl]-2-pyridinyl]pyrimidin-2-amine
CID 110265384
1-(benzenesulfonyl)-5-methoxy-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10023874
5-methoxy-3-[3-(4-methylpiperazin-1-yl)propyl]-1-propan-2-ylindole
CID 170864106
[1-propan-2-yl-3-(pyrrolidin-1-ylmethyl)indol-5-yl]methanamine
CID 117175354
1-[(2-ethoxyphenyl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201942

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 1-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one (CID 110201799) is 1-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 1-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 1-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one is COc1ccc2c(c1)c(CN1CCCN(S(C)(=O)=O)C(c3ccccc3)CC(=O)NCC1)cn2C(C)C.
What is the InChIKey of 1-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
The InChIKey is RFQHIBQSWVRXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4S/c1-21(2)31-20-23(25-17-24(36-3)11-12-26(25)31)19-30-14-8-15-32(37(4,34)35)27(18-28(33)29-13-16-30)22-9-6-5-7-10-22/h5-7,9-12,17,20-21,27H,8,13-16,18-19H2,1-4H3,(H,29,33).
What are the key properties of 1-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one?
1-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one has a molecular weight of 526.70 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methoxy-1-propan-2-ylindol-3-yl)methyl]-8-methylsulfonyl-7-phenyl-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).