6-chloro-1-methyl-7-[2-[[1-[methyl-(methylideneamino)amino]propan-2-ylamino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-[3-(3-sulfanylnaphthalen-1-yl)oxypropyl]indole-2-carboxylic acid

C35H39ClN6O3S — CID 155122538

IUPAC6-chloro-1-methyl-7-[2-[[1-[methyl-(methylideneamino)amino]propan-2-ylamino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-[3-(3-sulfanylnaphthalen-1-yl)oxypropyl]indole-2-carboxylic acid
SMILESC=NN(C)CC(C)NCc1nn2c(c1-c1c(Cl)ccc3c(CCCOc4cc(S)cc5ccccc45)c(C(=O)O)n(C)c13)CCC2
InChIInChI=1S/C35H39ClN6O3S/c1-21(20-40(3)37-2)38-19-28-32(29-12-7-15-42(29)39-28)31-27(36)14-13-26-25(34(35(43)44)41(4)33(26)31)11-8-16-45-30-18-23(46)17-22-9-5-6-10-24(22)30/h5-6,9-10,13-14,17-18,21,38,46H,2,7-8,11-12,15-16,19-20H2,1,3-4H3,(H,43,44)
InChIKeyUFOINZGZLNNUTQ-UHFFFAOYSA-N
MW659.26 g/mol
LogP6.82
Rot. Bonds13

About 6-chloro-1-methyl-7-[2-[[1-[methyl-(methylideneamino)amino]propan-2-ylamino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-[3-(3-sulfanylnaphthalen-1-yl)oxypropyl]indole-2-carboxylic acid

6-chloro-1-methyl-7-[2-[[1-[methyl-(methylideneamino)amino]propan-2-ylamino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-[3-(3-sulfanylnaphthalen-1-yl)oxypropyl]indole-2-carboxylic acid (PubChem CID 155122538) has the molecular formula C35H39ClN6O3S and a molecular weight of 659.26 g/mol. Its IUPAC name is 6-chloro-1-methyl-7-[2-[[1-[methyl-(methylideneamino)amino]propan-2-ylamino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-[3-(3-sulfanylnaphthalen-1-yl)oxypropyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-1-methyl-7-[2-[[1-[methyl-(methylideneamino)amino]propan-2-ylamino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-[3-(3-sulfanylnaphthalen-1-yl)oxypropyl]indole-2-carboxylic acid
PubChem CID155122538
Molecular FormulaC35H39ClN6O3S
Molecular Weight659.26 g/mol
Exact Mass658.25
IUPAC Name6-chloro-1-methyl-7-[2-[[1-[methyl-(methylideneamino)amino]propan-2-ylamino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-[3-(3-sulfanylnaphthalen-1-yl)oxypropyl]indole-2-carboxylic acid
SMILESC=NN(C)CC(C)NCc1nn2c(c1-c1c(Cl)ccc3c(CCCOc4cc(S)cc5ccccc45)c(C(=O)O)n(C)c13)CCC2
InChIInChI=1S/C35H39ClN6O3S/c1-21(20-40(3)37-2)38-19-28-32(29-12-7-15-42(29)39-28)31-27(36)14-13-26-25(34(35(43)44)41(4)33(26)31)11-8-16-45-30-18-23(46)17-22-9-5-6-10-24(22)30/h5-6,9-10,13-14,17-18,21,38,46H,2,7-8,11-12,15-16,19-20H2,1,3-4H3,(H,43,44)
InChIKeyUFOINZGZLNNUTQ-UHFFFAOYSA-N
XLogP6.82
TPSA96.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.26
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methyl-7-[2-[[1-[methyl-(methylideneamino)amino]propan-2-ylamino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-[3-(3-sulfanylnaphthalen-1-yl)oxypropyl]indole-2-carboxylic acid?
The IUPAC name of 6-chloro-1-methyl-7-[2-[[1-[methyl-(methylideneamino)amino]propan-2-ylamino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-[3-(3-sulfanylnaphthalen-1-yl)oxypropyl]indole-2-carboxylic acid (CID 155122538) is 6-chloro-1-methyl-7-[2-[[1-[methyl-(methylideneamino)amino]propan-2-ylamino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-[3-(3-sulfanylnaphthalen-1-yl)oxypropyl]indole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-1-methyl-7-[2-[[1-[methyl-(methylideneamino)amino]propan-2-ylamino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-[3-(3-sulfanylnaphthalen-1-yl)oxypropyl]indole-2-carboxylic acid?
The canonical SMILES for 6-chloro-1-methyl-7-[2-[[1-[methyl-(methylideneamino)amino]propan-2-ylamino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-[3-(3-sulfanylnaphthalen-1-yl)oxypropyl]indole-2-carboxylic acid is C=NN(C)CC(C)NCc1nn2c(c1-c1c(Cl)ccc3c(CCCOc4cc(S)cc5ccccc45)c(C(=O)O)n(C)c13)CCC2.
What is the InChIKey of 6-chloro-1-methyl-7-[2-[[1-[methyl-(methylideneamino)amino]propan-2-ylamino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-[3-(3-sulfanylnaphthalen-1-yl)oxypropyl]indole-2-carboxylic acid?
The InChIKey is UFOINZGZLNNUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClN6O3S/c1-21(20-40(3)37-2)38-19-28-32(29-12-7-15-42(29)39-28)31-27(36)14-13-26-25(34(35(43)44)41(4)33(26)31)11-8-16-45-30-18-23(46)17-22-9-5-6-10-24(22)30/h5-6,9-10,13-14,17-18,21,38,46H,2,7-8,11-12,15-16,19-20H2,1,3-4H3,(H,43,44).
What are the key properties of 6-chloro-1-methyl-7-[2-[[1-[methyl-(methylideneamino)amino]propan-2-ylamino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-[3-(3-sulfanylnaphthalen-1-yl)oxypropyl]indole-2-carboxylic acid?
6-chloro-1-methyl-7-[2-[[1-[methyl-(methylideneamino)amino]propan-2-ylamino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-[3-(3-sulfanylnaphthalen-1-yl)oxypropyl]indole-2-carboxylic acid has a molecular weight of 659.26 g/mol, XLogP of 6.82, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methyl-7-[2-[[1-[methyl-(methylideneamino)amino]propan-2-ylamino]methyl]-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-3-[3-(3-sulfanylnaphthalen-1-yl)oxypropyl]indole-2-carboxylic acid is sourced from PubChem (CID 155122538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).