1-[(1S,3aR,9bS)-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C30H35N7O2 — CID 155551163

IUPAC1-[(1S,3aR,9bS)-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@@H]2c3ccccc3CC[C@H]21
InChIInChI=1S/C30H35N7O2/c1-20-28(22-17-31-35(2)18-22)34-37(23-10-5-4-6-11-23)29(20)33-30(38)32-25-19-36(15-16-39-3)26-14-13-21-9-7-8-12-24(21)27(25)26/h4-12,17-18,25-27H,13-16,19H2,1-3H3,(H2,32,33,38)/t25-,26-,27+/m1/s1
InChIKeyPGEFDDKLDARFGQ-PFBJBMPXSA-N
MW525.66 g/mol
LogP4.13
Rot. Bonds7

About 1-[(1S,3aR,9bS)-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

1-[(1S,3aR,9bS)-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 155551163) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 1-[(1S,3aR,9bS)-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(1S,3aR,9bS)-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID155551163
Molecular FormulaC30H35N7O2
Molecular Weight525.66 g/mol
Exact Mass525.29
IUPAC Name1-[(1S,3aR,9bS)-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@@H]2c3ccccc3CC[C@H]21
InChIInChI=1S/C30H35N7O2/c1-20-28(22-17-31-35(2)18-22)34-37(23-10-5-4-6-11-23)29(20)33-30(38)32-25-19-36(15-16-39-3)26-14-13-21-9-7-8-12-24(21)27(25)26/h4-12,17-18,25-27H,13-16,19H2,1-3H3,(H2,32,33,38)/t25-,26-,27+/m1/s1
InChIKeyPGEFDDKLDARFGQ-PFBJBMPXSA-N
XLogP4.13
TPSA89.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,3aR,9bS)-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aR,9bS)-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(1S,3aR,9bS)-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 155551163) is 1-[(1S,3aR,9bS)-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(1S,3aR,9bS)-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(1S,3aR,9bS)-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@@H]2c3ccccc3CC[C@H]21.
What is the InChIKey of 1-[(1S,3aR,9bS)-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is PGEFDDKLDARFGQ-PFBJBMPXSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-20-28(22-17-31-35(2)18-22)34-37(23-10-5-4-6-11-23)29(20)33-30(38)32-25-19-36(15-16-39-3)26-14-13-21-9-7-8-12-24(21)27(25)26/h4-12,17-18,25-27H,13-16,19H2,1-3H3,(H2,32,33,38)/t25-,26-,27+/m1/s1.
What are the key properties of 1-[(1S,3aR,9bS)-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(1S,3aR,9bS)-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 525.66 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aR,9bS)-3-(2-methoxyethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-1-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 155551163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).