N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-iodo-1H-indole-2-carboxamide

C24H29IN4O3 — CID 42626380

IUPACN-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-iodo-1H-indole-2-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3cc(I)ccc3[nH]2)CC1
InChIInChI=1S/C24H29IN4O3/c1-32-23-5-3-2-4-22(23)29-12-10-28(11-13-29)16-19(30)8-9-26-24(31)21-15-17-14-18(25)6-7-20(17)27-21/h2-7,14-15,19,27,30H,8-13,16H2,1H3,(H,26,31)
InChIKeyUAHANCCWNZGFSQ-UHFFFAOYSA-N
MW548.43 g/mol
LogP3.08
Rot. Bonds8

About N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-iodo-1H-indole-2-carboxamide

N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-iodo-1H-indole-2-carboxamide (PubChem CID 42626380) has the molecular formula C24H29IN4O3 and a molecular weight of 548.43 g/mol. Its IUPAC name is N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-iodo-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-iodo-1H-indole-2-carboxamide
PubChem CID42626380
Molecular FormulaC24H29IN4O3
Molecular Weight548.43 g/mol
Exact Mass548.13
IUPAC NameN-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-iodo-1H-indole-2-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3cc(I)ccc3[nH]2)CC1
InChIInChI=1S/C24H29IN4O3/c1-32-23-5-3-2-4-22(23)29-12-10-28(11-13-29)16-19(30)8-9-26-24(31)21-15-17-14-18(25)6-7-20(17)27-21/h2-7,14-15,19,27,30H,8-13,16H2,1H3,(H,26,31)
InChIKeyUAHANCCWNZGFSQ-UHFFFAOYSA-N
XLogP3.08
TPSA80.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.43
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-hydroxybutyl]-1H-indole-2-carboxamide
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N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-6-methoxyquinoline-3-carboxamide
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CID 122183783
N-[4-[4-(6-ethyl-1,3-benzodioxol-5-yl)piperazin-1-yl]-3-hydroxybutyl]-1H-indole-2-carboxamide
CID 146451664
1-[4-(2-methoxyphenyl)piperazin-1-yl]octan-2-ol
CID 110181232
5-bromo-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-1H-indazole-3-carboxamide
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N-[4-[4-(3-chloro-5-ethyl-2-methoxyphenyl)piperazin-1-yl]-3-fluorobutyl]-1H-indole-2-carboxamide
CID 130431295
(5-chloro-1H-indol-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 3972918
4-(3-ethyl-3-fluoroazetidin-1-yl)-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]cyclohexane-1-carboxamide
CID 176663394
1-[4-(2-methoxyphenyl)piperazin-1-yl]hex-5-en-2-ol
CID 3750873
3-[(E)-but-1-enyl]-N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-[(Z)-prop-1-enyl]-2,5-dihydropyrrole-1-carboxamide
CID 176663303

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-iodo-1H-indole-2-carboxamide?
The IUPAC name of N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-iodo-1H-indole-2-carboxamide (CID 42626380) is N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-iodo-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-iodo-1H-indole-2-carboxamide?
The canonical SMILES for N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-iodo-1H-indole-2-carboxamide is COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3cc(I)ccc3[nH]2)CC1.
What is the InChIKey of N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-iodo-1H-indole-2-carboxamide?
The InChIKey is UAHANCCWNZGFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29IN4O3/c1-32-23-5-3-2-4-22(23)29-12-10-28(11-13-29)16-19(30)8-9-26-24(31)21-15-17-14-18(25)6-7-20(17)27-21/h2-7,14-15,19,27,30H,8-13,16H2,1H3,(H,26,31).
What are the key properties of N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-iodo-1H-indole-2-carboxamide?
N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-iodo-1H-indole-2-carboxamide has a molecular weight of 548.43 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-5-iodo-1H-indole-2-carboxamide is sourced from PubChem (CID 42626380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).